MMsINC Database Search


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MMsINC code: MMs02266670

Type: Neutral
Formula: C₉H₉ClO

SMILES:

Clc1cc(ccc1)\C=C\CO

InChI:

InChI=1/C9H9ClO/c10-9-5-1-3-8(7-9)4-2-6-11/h1-5,7,11H,6H2/b4-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9981 kcal/mol

Physical Properties
Molecular Weight: 168.623 g/mol	logS: -2.39601	SlogP: 2.3455	Reactive groups: 0

Topological Properties
Globularity: 0.0174994	Sterimol/B1: 2.41687	Sterimol/B2: 2.76345	Sterimol/B3: 2.85474
Sterimol/B4: 6.03941	Sterimol/L: 12.0197

Surface and Volume Properties
Accessible surface: 365.842	Positive charged surface: 181.456	Negative charged surface: 184.386	Volume: 161.375
Hydrophobic surface: 287.049	Hydrophilic surface: 78.793

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.